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698392-18-6 molecular structure
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5-bromo-4-methylquinoline

ChemBase ID: 292893
Molecular Formular: C10H8BrN
Molecular Mass: 222.08122
Monoisotopic Mass: 220.98401126
SMILES and InChIs

SMILES:
Cc1ccnc2c1c(Br)ccc2
Canonical SMILES:
Cc1ccnc2c1c(Br)ccc2
InChI:
InChI=1S/C10H8BrN/c1-7-5-6-12-9-4-2-3-8(11)10(7)9/h2-6H,1H3
InChIKey:
OSAOJIZGLNLUPW-UHFFFAOYSA-N

Cite this record

CBID:292893 http://www.chembase.cn/molecule-292893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-methylquinoline
IUPAC Traditional name
5-bromo-4-methylquinoline
Synonyms
5-Bromo-4-methylquinoline
CAS Number
698392-18-6
PubChem SID
180678424
PubChem CID
70700958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241753 Please log in.
Data Source Data ID
PubChem 70700958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3650525  LogD (pH = 7.4) 3.4124322 
Log P 3.4130745  Molar Refractivity 52.6433 cm3
Polarizability 21.370255 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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